N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide

• ChemBase ID: 583548
• Molecular Formular: C19H21N5O2S
• Molecular Mass: 383.46734
• Monoisotopic Mass: 383.14159594
• SMILES: C(=O)(C(N1CCOCC1)c1cnccc1)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H21N5O2S/c1-23(13-14-4-5-16-17(11-14)22-27-21-16)19(25)18(15-3-2-6-20-12-15)24-7-9-26-10-8-24/h2-6,11-12,18H,7-10,13H2,1H3
• InChIKey: LIKMBKWBMUGOBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(morpholin-4-yl)-2-(pyridin-3-yl)acetamide
• Synonyms: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-morpholin-4-yl-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 71.45 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 0.64
• LOG S: -1.24

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5382943
• LogD (pH = 7.4): 1.6748805
• Log P: 1.676921
• Molar Refractivity: 104.0588 cm^3
• Polarizability: 40.91263 Å^3
• Polar Surface Area: 71.45 Å^2